1-(piperidin-4-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride

• ChemBase ID: 47975
• Molecular Formular: C14H22Cl2N2
• Molecular Mass: 289.24388
• Monoisotopic Mass: 288.11600407
• SMILES: N1(c2c(CC1)cccc2)CC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)CN1CCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-2-4-14-13(3-1)7-10-16(14)11-12-5-8-15-9-6-12;;/h1-4,12,15H,5-11H2;2*1H
• InChIKey: LGMJQHDFTRZDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride
• IUPAC Traditional name: 1-(piperidin-4-ylmethyl)-2,3-dihydroindole dihydrochloride
• Synonyms: 1-(4-Piperidinylmethyl)indoline dihydrochloride

Database IDs

• MDL Number: MFCD13561532
• PubChem SID: 162052738
• PubChem CID: 53408166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1071011
• LogD (pH = 7.4): -0.5485743
• Log P: 2.225537
• Molar Refractivity: 68.7706 cm^3
• Polarizability: 26.222336 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false